4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid

C30H29F3N4O3 — CID 121461229

About 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 121461229) has the molecular formula C30H29F3N4O3 and a molecular weight of 550.58 g/mol. Its IUPAC name is 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 121461229
• Molecular Formula: C30H29F3N4O3
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.22
• IUPAC Name: 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: C[C@@](O)(c1ccc(-c2nc(C34CCC(C(=O)O)(CC3)CC4)n3ccnc(N)c23)cc1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H29F3N4O3/c1-27(40,20-3-2-4-21(17-20)30(31,32)33)19-7-5-18(6-8-19)22-23-24(34)35-15-16-37(23)25(36-22)28-9-12-29(13-10-28,14-11-28)26(38)39/h2-8,15-17,40H,9-14H2,1H3,(H2,34,35)(H,38,39)/t27-,28?,29?/m1/s1
• InChIKey: NZPHZPJVXMBKSW-JMYZALGVSA-N
• XLogP: 5.93
• TPSA: 113.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 121461229) is 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid is C[C@@](O)(c1ccc(-c2nc(C34CCC(C(=O)O)(CC3)CC4)n3ccnc(N)c23)cc1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is NZPHZPJVXMBKSW-JMYZALGVSA-N. The full InChI is InChI=1S/C30H29F3N4O3/c1-27(40,20-3-2-4-21(17-20)30(31,32)33)19-7-5-18(6-8-19)22-23-24(34)35-15-16-37(23)25(36-22)28-9-12-29(13-10-28,14-11-28)26(38)39/h2-8,15-17,40H,9-14H2,1H3,(H2,34,35)(H,38,39)/t27-,28?,29?/m1/s1.

What are the key properties of 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 550.58 g/mol, XLogP of 5.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 121461229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).